1-[4-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 756982
• Molecular Formular: C28H39N3O2
• Molecular Mass: 449.62816
• Monoisotopic Mass: 449.3042275
• SMILES: N1(C(=O)CC)CCN(CC1)CCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1
• Canonical SMILES: CCC(=O)N1CCN(CC1)CCOc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H39N3O2/c1-2-28(32)31-18-16-29(17-19-31)20-21-33-27-10-8-26(9-11-27)23-30-14-12-25(13-15-30)22-24-6-4-3-5-7-24/h3-11,25H,2,12-23H2,1H3
• InChIKey: JBIXTCHXJIVIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-(2-{4-[(4-benzyl-1-piperidinyl)methyl]phenoxy}ethyl)-4-propionylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13788883
• LogD (pH = 7.4): 2.628972
• Log P: 4.2659235
• Molar Refractivity: 135.4178 cm^3
• Polarizability: 52.815723 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.17
• LOG S: -3.34
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8